GENERAL INFO

Title: 000066544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 3 O 6 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.15428189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6100 -1.9906 -1.3151 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6734 -121.3397 -121.3040 1.3907 -2.8302 -8.2531

JOB |

Energies

Energy Value Units
SCF Done: -1396.15425724 Eh
Zero-point correction 0.145960 Eh
Thermal correction to Energy 0.163337 Eh
Thermal correction to Enthalpy 0.164282 Eh
Thermal correction to Gibbs Free Energy 0.100231 Eh
Sum of electronic and zero-point Energies -1396.008297 Eh
Sum of electronic and thermal Energies -1395.990920 Eh
Sum of electronic and thermal Enthalpies -1395.989976 Eh
Sum of electronic and thermal Free Energies -1396.054027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5097 -2.0218 1.3845 2.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6466 -119.9439 -121.8272 -0.6385 -3.1411 8.0584

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